4_4/set.14

General

• Tube: (4,4) tube, 5 unit cells, one Stone-Wales defect (80 atoms)
• Temperature: 320.0 K
• Time step: 1 hbar/eV
• Iterations: 75000
• Propagation time: 75000.000 hbar/eV (49.365 ps)
• Lattice constant: (12.369440, 9.277122)
• Velocity: -0.06264 Ang/ps

Runs

• run.1: Temperature, Pot. energy, Movie, Part of the tube increases diameter in one direction, another in another direction. Then it's a mess.
• run.2: Temperature, Pot. energy, Movie, Idem.
• run.3: Temperature, Pot. energy, Movie, Idem.
• run.4: Temperature, Pot. energy, Movie, Idem.
• run.5: Temperature, Pot. energy, Movie, Idem.
• run.6: Temperature, Pot. energy, Movie, Idem.
• run.7: Temperature, Pot. energy, Movie, Idem.
• run.8: Temperature, Pot. energy, Movie, Idem.
• run.9: Temperature, Pot. energy, Movie, Idem.
• run.10: Temperature, Pot. energy, Movie, Idem.